[3-[[5-ethoxycarbonyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 2-methylquinoline-4-carboxylate

Systemtic Name: [3-[[5-ethoxycarbonyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 2-methylquinoline-4-carboxylate Openeye Name: [3-[(2-benzylsulfanyl-5-ethoxycarbonyl-pyrimidin-4-yl)amino]phenyl] 2-methylquinoline-4-carboxylate CAS Name: 2-methyl-4-quinolinecarboxylic acid [3-[[5-ethoxycarbonyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-benzylsulfanyl-5-ethoxycarbonylpyrimidin-4-yl)amino]phenyl] 2-methylquinoline-4-carboxylate Traditional Name: 2-methylcinchoninic acid [3-[[2-(benzylthio)-5-carbethoxy-pyrimidin-4-yl]amino]phenyl] ester Formula: C31H26N4O4S MolecularWeight: 550.62754

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(N=C1NC2=CC(=CC=C2)OC(=O)C3=CC(=NC4=CC=CC=C43)C)SCC5=CC=CC=C5

Isomeric SMILES

CCOC(=O)C1=CN=C(N=C1NC2=CC(=CC=C2)OC(=O)C3=CC(=NC4=CC=CC=C43)C)SCC5=CC=CC=C5

InChI

InChI=1S/C31H26N4O4S/c1-3-38-29(36)26-18-32-31(40-19-21-10-5-4-6-11-21)35-28(26)34-22-12-9-13-23(17-22)39-30(37)25-16-20(2)33-27-15-8-7-14-24(25)27/h4-18H,3,19H2,1-2H3,(H,32,34,35)